2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 483810
• 分子式: C16H22FN3O
• 平均质量: 291.3637832
• 单一同位素质量: 291.17469056
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O/c17-14-4-1-12(2-5-14)7-19-8-13-3-6-15(10-19)20(9-13)11-16(18)21/h1-2,4-5,13,15H,3,6-11H2,(H2,18,21)/t13-,15+/m0/s1
• InChIKey: OWPADMRJUGGQBP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: 2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.06973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7388783
• LogD (pH = 7.4): 0.037760008
• Log P: 1.1455909
• 摩尔折射率: 80.5954 cm^3
• 极化性: 31.201454 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.18
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4